Madelung energy of metal-metalloid compounds

被引：1
|
作者：
Nishitani, SR [1 ]
Fujii, S
Mizuno, M
Tanaka, K
Tanaka, I
Adachi, H
机构：
[1] Kyoto Univ, Dept Mat Sci & Engn, Kyoto 6068501, Japan
[2] Kobe Steel Ltd, Nishi Ku, Kobe, Hyogo 65222, Japan
来源：
COMPUTATIONAL MATERIALS SCIENCE | 1999年 / 14卷 / 1-4期
关键词：
Madelung energy; heat of formation; DV-X alpha method; diboride; disilicide; monosilicide;
D O I：
10.1016/S0927-0256(98)00099-8
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Using the formula including charge transfers on sites, the binding energy call be described by the sum of the short-range energy, the on-site charge transfer energy and the long-range electrostatic energy. For discussing the 'ionic' contributions on the binding energy, Madelung energies are calculated for the complex compounds of 3d transition metal (M) and metalloid (B,Si) of MB2, MSi2 and MSi and are compared to the heat of formation. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码：62 / 66
页数：5
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